CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109673_s0_p0 (10410)

Formula C₂₂H₂₄FNO₂S

MW 385.5

InChIKey AJNQCCIFRZGSQR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 51

Number_Heavy_Atoms 27

Number_Rings 4

Number_Bonds 54

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.04

logP 4.5552

PSA 65.62

MR 110.192

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -74.39407

PM7_Total_Energy_ev -4445.07275

PM7_Electronic_Energy_ev -34004.20945

PM7_Dipole_Debye 4.28894

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.686

PM7_LUMO_Energy_ev -0.857

PM7_COSMO_Area_square_ang 399.3

PM7_COSMO_Volue_cubic_ang 459.74

PM7_Electron_Affinity_ev 0.857

PM7_Ionization_Energy_ev 8.686

PM7_Energy_Gap_ev 7.829

PM7_Global_Hardness_ev 3.9145

PM7_Global_Softness_ev 0.2554604674926555

PM7_Chemical_Potential_ev -4.7715

PM7_Electronigativity_ev 4.7715

PM7_Back_Donation_Energy_ev -0.978625

PM7_Electrophilicity_ev 2.9080613424447566

OPENEYE_Name (5~{R})-5-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one

SMILES c1cc(ccc1C(=O)C2CCN(CC2)CCC3C(=O)c4ccsc4CC3)F

Canonical_SMILES Fc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2

InChI 1/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2

InChI_3D 1S/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2/t16-/m1/s1

AuxInfo 1/0/N:1,2,14,3,4,13,21,15,16,5,22,17,18,6,8,19,20,9,7,10,12,11,26,23,25,24,27/E:(1,2)(4,5)(8,9)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12s15s16;s19;s21;s17s18s22;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;2.6394,6.383,0;2.9189,7.3506,0;1.6329,6.3499,0;.7807,-2.281,0;.0912,-4.1695,0;1.2903,7.2968,0;.9856,5.5876,0;1.1236,-1.3417,0;.3012,7.4792,0;-.3422,6.7062,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,5.7604,0;;0,4.0104,0;0,3.0104,0;0,2.0104,0;1.3253,4.6471,0;2.1086,-1.169,0;-.2517,-5.1089,0;2.0851,7.9152,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;2.9465,5.9884,0;3.3891,7.5207,0;-.1318,7.7292,0;.4741,7.9484,0;-.7752,6.4562,0;-.6643,7.0886,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4925,5.674,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;

Duplicates CHEMBL109673_s0_p0;CHEMBL544091_m2_s0_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p0.sdf

Formula	C₂₂H₂₄FNO₂S
MW	385.5
InChIKey	AJNQCCIFRZGSQR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	51
Number_Heavy_Atoms	27
Number_Rings	4
Number_Bonds	54
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.04
logP	4.5552
PSA	65.62
MR	110.192
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-74.39407
PM7_Total_Energy_ev	-4445.07275
PM7_Electronic_Energy_ev	-34004.20945
PM7_Dipole_Debye	4.28894
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.686
PM7_LUMO_Energy_ev	-0.857
PM7_COSMO_Area_square_ang	399.3
PM7_COSMO_Volue_cubic_ang	459.74
PM7_Electron_Affinity_ev	0.857
PM7_Ionization_Energy_ev	8.686
PM7_Energy_Gap_ev	7.829
PM7_Global_Hardness_ev	3.9145
PM7_Global_Softness_ev	0.2554604674926555
PM7_Chemical_Potential_ev	-4.7715
PM7_Electronigativity_ev	4.7715
PM7_Back_Donation_Energy_ev	-0.978625
PM7_Electrophilicity_ev	2.9080613424447566
OPENEYE_Name	(5~{R})-5-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-6,7-dihydro-5~{H}-benzothiophen-4-one
SMILES	c1cc(ccc1C(=O)C2CCN(CC2)CCC3C(=O)c4ccsc4CC3)F
Canonical_SMILES	Fc1ccc(cc1)C(=O)[C@@H]1CCN(CC1)CC[C@H]1CCc2c(C1=O)ccs2
InChI	1/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2
InChI_3D	1S/C22H24FNO2S/c23-18-4-1-15(2-5-18)21(25)17-8-12-24(13-9-17)11-7-16-3-6-20-19(22(16)26)10-14-27-20/h1-2,4-5,10,14,16-17H,3,6-9,11-13H2/t16-/m1/s1
AuxInfo	1/0/N:1,2,14,3,4,13,21,15,16,5,22,17,18,6,8,19,20,9,7,10,12,11,26,23,25,24,27/E:(1,2)(4,5)(8,9)(12,13)/rA:51cCCCCCCCCCCCCCCCCCCCCCCNOOFSHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;s5;s1d2;s3d4;d7;s7;s8;s10;s13;;;s15;s16;s11s14;s12s15s16;s19;s21;s17s18s22;d11;d12;s9;s6s10;s1;s2;s3;s4;s5;s6;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s21;s22;s22;/rC:1.4249,-3.0459,0;-.2049,-2.4509,0;1.0802,-3.9901,0;-.5496,-3.3951,0;2.6394,6.383,0;2.9189,7.3506,0;1.6329,6.3499,0;.7807,-2.281,0;.0912,-4.1695,0;1.2903,7.2968,0;.9856,5.5876,0;1.1236,-1.3417,0;.3012,7.4792,0;-.3422,6.7062,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,5.7604,0;;0,4.0104,0;0,3.0104,0;0,2.0104,0;1.3253,4.6471,0;2.1086,-1.169,0;-.2517,-5.1089,0;2.0851,7.9152,0;1.9173,-2.9588,0;-.5253,-2.0671,0;1.4024,-4.3725,0;-1.0423,-3.48,0;2.9465,5.9884,0;3.3891,7.5207,0;-.1318,7.7292,0;.4741,7.9484,0;-.7752,6.4562,0;-.6643,7.0886,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;-.4925,5.674,0;-.321,-.3833,0;.5,4.0104,0;-.5,4.0104,0;.5,3.0104,0;-.5,3.0104,0;
Duplicates	CHEMBL109673_s0_p0;CHEMBL544091_m2_s0_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109673_s0_p0.sdf